Large-scale prospective evaluation of co-folding across hundreds of Mac1–ligand complexes and three virtual screens
Abstract Accurate prediction of ligand-bound protein complexes and ranking them by affinity are central problems in drug discovery. While deep learning co-folding methods can help address these challenges, their evaluation has been hampered by the difficulties in assessing independence from training data and insufficie...
Jongbin Kim, G.J. Correy, Brendan W. Hall et al.
· eLife · 7 citations